Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)

Autores
Bocan, Gisela Anahí; Miraglia, Jorge Esteban; Gravielle, Maria Silvia
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We theoretically address grazing incidence fast atom diffraction (GIFAD) for H atoms impinging on a LiF(001) surface. Our model combines a description of the H-LiF(001) interaction obtained from density functional theory calculations with a semiquantum treatment of the dynamics. We analyze simulated diffraction patterns in terms of the incidence channel, the impact energy associated with the motion normal to the surface, and the relevance of van der Waals (vdW) interactions. We then contrast our simulations with experimental patterns for different incidence conditions. Our most important finding is that for normal energies lower than 0.5 eV and incidence along the (100) channel, the inclusion of vdW interactions in our potential energy surface yields a greatly improved accord between simulations and experiments. This agreement strongly suggests a non-negligible role of vdW interactions in H-on-LiF(001) GIFAD in the low-to-intermediate normal energy regime.
Fil: Bocan, Gisela Anahí. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Fil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Fil: Gravielle, Maria Silvia. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
Materia
VAN DER WAALS
HYDROGEN
LIF(001)
FAST ATOM DIFFRACTION
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/76808
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)Bocan, Gisela AnahíMiraglia, Jorge EstebanGravielle, Maria SilviaVAN DER WAALSHYDROGENLIF(001)FAST ATOM DIFFRACTIONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We theoretically address grazing incidence fast atom diffraction (GIFAD) for H atoms impinging on a LiF(001) surface. Our model combines a description of the H-LiF(001) interaction obtained from density functional theory calculations with a semiquantum treatment of the dynamics. We analyze simulated diffraction patterns in terms of the incidence channel, the impact energy associated with the motion normal to the surface, and the relevance of van der Waals (vdW) interactions. We then contrast our simulations with experimental patterns for different incidence conditions. Our most important finding is that for normal energies lower than 0.5 eV and incidence along the (100) channel, the inclusion of vdW interactions in our potential energy surface yields a greatly improved accord between simulations and experiments. This agreement strongly suggests a non-negligible role of vdW interactions in H-on-LiF(001) GIFAD in the low-to-intermediate normal energy regime.Fil: Bocan, Gisela Anahí. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; ArgentinaFil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; ArgentinaFil: Gravielle, Maria Silvia. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; ArgentinaAmerican Physical Society2016-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/76808Bocan, Gisela Anahí; Miraglia, Jorge Esteban; Gravielle, Maria Silvia; Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001); American Physical Society; Physical Review A: Atomic, Molecular and Optical Physics; 94; 2; 8-2016; 22711-227211050-29472469-9934CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevA.94.022711info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1606.03936info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/pra/abstract/10.1103/PhysRevA.94.022711info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:20:29Zoai:ri.conicet.gov.ar:11336/76808instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:20:29.661CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
title Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
spellingShingle Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
Bocan, Gisela Anahí
VAN DER WAALS
HYDROGEN
LIF(001)
FAST ATOM DIFFRACTION
title_short Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
title_full Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
title_fullStr Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
title_full_unstemmed Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
title_sort Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)
dc.creator.none.fl_str_mv Bocan, Gisela Anahí
Miraglia, Jorge Esteban
Gravielle, Maria Silvia
author Bocan, Gisela Anahí
author_facet Bocan, Gisela Anahí
Miraglia, Jorge Esteban
Gravielle, Maria Silvia
author_role author
author2 Miraglia, Jorge Esteban
Gravielle, Maria Silvia
author2_role author
author
dc.subject.none.fl_str_mv VAN DER WAALS
HYDROGEN
LIF(001)
FAST ATOM DIFFRACTION
topic VAN DER WAALS
HYDROGEN
LIF(001)
FAST ATOM DIFFRACTION
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We theoretically address grazing incidence fast atom diffraction (GIFAD) for H atoms impinging on a LiF(001) surface. Our model combines a description of the H-LiF(001) interaction obtained from density functional theory calculations with a semiquantum treatment of the dynamics. We analyze simulated diffraction patterns in terms of the incidence channel, the impact energy associated with the motion normal to the surface, and the relevance of van der Waals (vdW) interactions. We then contrast our simulations with experimental patterns for different incidence conditions. Our most important finding is that for normal energies lower than 0.5 eV and incidence along the (100) channel, the inclusion of vdW interactions in our potential energy surface yields a greatly improved accord between simulations and experiments. This agreement strongly suggests a non-negligible role of vdW interactions in H-on-LiF(001) GIFAD in the low-to-intermediate normal energy regime.
Fil: Bocan, Gisela Anahí. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Fil: Miraglia, Jorge Esteban. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Fil: Gravielle, Maria Silvia. Consejo Nacional de Investigaciónes Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Astronomía y Física del Espacio. - Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Astronomía y Física del Espacio; Argentina
description We theoretically address grazing incidence fast atom diffraction (GIFAD) for H atoms impinging on a LiF(001) surface. Our model combines a description of the H-LiF(001) interaction obtained from density functional theory calculations with a semiquantum treatment of the dynamics. We analyze simulated diffraction patterns in terms of the incidence channel, the impact energy associated with the motion normal to the surface, and the relevance of van der Waals (vdW) interactions. We then contrast our simulations with experimental patterns for different incidence conditions. Our most important finding is that for normal energies lower than 0.5 eV and incidence along the (100) channel, the inclusion of vdW interactions in our potential energy surface yields a greatly improved accord between simulations and experiments. This agreement strongly suggests a non-negligible role of vdW interactions in H-on-LiF(001) GIFAD in the low-to-intermediate normal energy regime.
publishDate 2016
dc.date.none.fl_str_mv 2016-08
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/76808
Bocan, Gisela Anahí; Miraglia, Jorge Esteban; Gravielle, Maria Silvia; Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001); American Physical Society; Physical Review A: Atomic, Molecular and Optical Physics; 94; 2; 8-2016; 22711-22721
1050-2947
2469-9934
CONICET Digital
CONICET
url http://hdl.handle.net/11336/76808
identifier_str_mv Bocan, Gisela Anahí; Miraglia, Jorge Esteban; Gravielle, Maria Silvia; Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001); American Physical Society; Physical Review A: Atomic, Molecular and Optical Physics; 94; 2; 8-2016; 22711-22721
1050-2947
2469-9934
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevA.94.022711
info:eu-repo/semantics/altIdentifier/url/https://arxiv.org/abs/1606.03936
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/pra/abstract/10.1103/PhysRevA.94.022711
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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